Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters

A Fernando, KLDM Weerawardene… - Chemical …, 2015 - ACS Publications
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

Theoretical studies of plasmonics using electronic structure methods

SM Morton, DW Silverstein, L Jensen - Chemical reviews, 2011 - ACS Publications
There has been a great interest in understanding the interactions between light and noble
metal nanoparticles ever since Michael Faraday's study of the ruby-red color of colloidal …

Nonlocal effects in the plasmons of strongly interacting nanoparticles, dimers, and waveguides

FJ Garcia de Abajo - The Journal of Physical Chemistry C, 2008 - ACS Publications
Spatial nonlocality in the optical response of noble metals is shown to produce significant
blue shift and near-field quenching of plasmons in nanoparticle dimers, nanoshells, and thin …

Coinage metal clusters: From superatom chemistry to genetic materials

B Yin, Z Luo - Coordination Chemistry Reviews, 2021 - Elsevier
Building metal materials with well-defined components and the monomer-genetic property is
one of the foremost challenges in chemistry and materials science. In recent years, metal …

A systematic search for minimum structures of small gold clusters Aun (n= 2–20) and their electronic properties

B Assadollahzadeh, P Schwerdtfeger - The Journal of chemical …, 2009 - pubs.aip.org
A systematic search for global and energetically low-lying minimum structures of neutral
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using …

Mechanistic Insights into Photocatalyzed H2 Dissociation on Au Clusters

Q Wu, L Zhou, GC Schatz, Y Zhang… - Journal of the American …, 2020 - ACS Publications
Localized surface plasmon resonances (LSPRs) have attracted much recent attention for
their potential in promoting chemical reactions with light. However, the mechanism of LSPR …

Uncovering structure-property relationships of materials by subgroup discovery

BR Goldsmith, M Boley, J Vreeken… - New Journal of …, 2017 - iopscience.iop.org
Subgroup discovery (SGD) is presented here as a data-mining approach to help find
interpretable local patterns, correlations, and descriptors of a target property in materials …

Formic acid decomposition on Au catalysts: DFT, microkinetic modeling, and reaction kinetics experiments

S Singh, S Li, R Carrasquillo‐Flores… - AIChE …, 2014 - Wiley Online Library
A combined theoretical and experimental approach is presented that uses a comprehensive
mean‐field microkinetic model, reaction kinetics experiments, and scanning transmission …

Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis

WZ Liang, J Huang, J Sun, P Zhang… - Wiley Interdisciplinary …, 2023 - Wiley Online Library
Plasmonic metal nanoparticles (PMNPs) are capable of localized surface plasmon
resonance (LSPR) and have become an important component in many experimental …

Density functional study of structural and electronic properties of bimetallic copper–gold clusters: comparison with pure and doped gold clusters

HQ Wang, XY Kuang, HF Li - Physical Chemistry Chemical Physics, 2010 - pubs.rsc.org
The geometrical structures, relative stabilities, and electronic properties of small bare gold
clusters Auλn and bimetallic complexes of bare metal clusters with one copper atom Aun …